[molpro-user] unreadable wave function

Gerald Knizia knizia at theochem.uni-stuttgart.de
Mon Mar 28 10:37:15 BST 2011

On Monday 28 March 2011 09:40, tarob1980 tarob1980 wrote:
> I'm trying to calculate the wave function of a system which I attached its
> input file with this email. I obtained a file for the wave function on the
> scratch but it is unreadable. This is what I obtained:
> <8c>^@^@^@^@^@^@ [...]

.wfu files are binary files for Molpro's internal storage format. You are not 
supposed to read them directly; not in the least because the format is 
unspecified and might change between different versions.

You can use the put command to export data for use by other programs. For 
for export to the Molden program (which might also be more readable than 
Molpro's internal files). Alternatively, the matrop program also has a 
functionality to export data in ascii format:
Gerald Knizia

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